Re: [Wien] error in LAPWdm in GGA+U approach

[Gavin Abo]

You mentioned that you are using WIEN2k 13.1.  Try WIEN2k 14.2 + the 
fixes to it described in the mailing list.  See if the patched WIEN2k 
14.2 fixes the problem or not. Refer to clmchange.patch and 
symmetso.patch at:


https://github.com/gsabo/WIEN2k-Patches/blob/master/14.2/README

On 4/18/2016 2:02 AM, mitra narimani wrote:

Hi dear Gavin abo
I sent for you 3 email including case.inso and case.struct and version
of wien which I run with, but you did not any reply. please help and
guid me about this error

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[Wien] error in LAPWdm in GGA+U approach

[mitra narimani]

Hi dear Gavin abo
I sent for you 3 email including case.inso and case.struct and version
of wien which I run with, but you did not any reply. please help and
guid me about this error
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[Wien] Error in LAPWdm

[mitra narimani]

Hi dear all,
I have a problem about my case in GGA+U calculations. My case is
Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is
in presence of spin-orbit interaction. I had an Error in lapwdm in first
sycle of my calculations. I referenced to this link in mailinglist : "
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12584.html;
to solve my problem but when I run spin-orbit interaction and I answer to
these questions:
Do you have a spinpolarize case?(y/N) yes
Do you want to use the new struct for SO calulations?(y/N) yes
according to above link, I have an Error in second sycle of my calulations:
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L=0
'SELECT'  - E-bottom  -200.   E-top  -4.76080
please help and guide me about this problem.
Thank you very much
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